2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid

C11H12BrNO4 — CID 121392515

IUPAC2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid
SMILESCC(C)(Nc1ccc(Br)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-11(2,10(16)17)13-6-3-4-8(12)7(5-6)9(14)15/h3-5,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUBDIKBMEGSOGKW-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.42
Rot. Bonds4

About 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid

2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid (PubChem CID 121392515) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid
PubChem CID121392515
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid
SMILESCC(C)(Nc1ccc(Br)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-11(2,10(16)17)13-6-3-4-8(12)7(5-6)9(14)15/h3-5,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyUBDIKBMEGSOGKW-UHFFFAOYSA-N
XLogP2.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
CID 58083478
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
2-(4-carbamoyl-3-chloroanilino)-2-methylpropanoic acid
CID 55153736
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid (CID 121392515) is 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid is CC(C)(Nc1ccc(Br)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid?
The InChIKey is UBDIKBMEGSOGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-11(2,10(16)17)13-6-3-4-8(12)7(5-6)9(14)15/h3-5,13H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid?
2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid has a molecular weight of 302.12 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid is sourced from PubChem (CID 121392515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).